(2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid

C33H42N4O9 — CID 158547541

IUPAC(2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid
SMILESCC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(C)=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H42N4O9/c1-3-23(33(45)46)16-28(39)27(18-30(41)42)37-32(44)25(34)19-35-31(43)24(14-21-10-6-4-7-11-21)17-29(40)26(36-20(2)38)15-22-12-8-5-9-13-22/h4-13,23-27H,3,14-19,34H2,1-2H3,(H,35,43)(H,36,38)(H,37,44)(H,41,42)(H,45,46)/t23-,24-,25+,26+,27+/m1/s1
InChIKeyLCVXYVLFXQTJLG-VKINHPFQSA-N
MW638.72 g/mol
LogP1.02
Rot. Bonds20

About (2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid

(2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid (PubChem CID 158547541) has the molecular formula C33H42N4O9 and a molecular weight of 638.72 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid
PubChem CID158547541
Molecular FormulaC33H42N4O9
Molecular Weight638.72 g/mol
Exact Mass638.30
IUPAC Name(2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid
SMILESCC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(C)=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H42N4O9/c1-3-23(33(45)46)16-28(39)27(18-30(41)42)37-32(44)25(34)19-35-31(43)24(14-21-10-6-4-7-11-21)17-29(40)26(36-20(2)38)15-22-12-8-5-9-13-22/h4-13,23-27H,3,14-19,34H2,1-2H3,(H,35,43)(H,36,38)(H,37,44)(H,41,42)(H,45,46)/t23-,24-,25+,26+,27+/m1/s1
InChIKeyLCVXYVLFXQTJLG-VKINHPFQSA-N
XLogP1.02
TPSA222.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 51.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid
CID 157349668
CID 161288654
CID 161288654
(2S)-2-[[(1S)-13-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,13-dioxotridecyl]carbamoylamino]pentanedioic acid
CID 159096350
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
(3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid
CID 70092692
3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 67439971
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]butanedioic acid
CID 15086435
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid
CID 158180529
2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid?
The IUPAC name of (2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid (CID 158547541) is (2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid.
What is the SMILES notation for (2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid?
The canonical SMILES for (2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid is CC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(C)=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid?
The InChIKey is LCVXYVLFXQTJLG-VKINHPFQSA-N. The full InChI is InChI=1S/C33H42N4O9/c1-3-23(33(45)46)16-28(39)27(18-30(41)42)37-32(44)25(34)19-35-31(43)24(14-21-10-6-4-7-11-21)17-29(40)26(36-20(2)38)15-22-12-8-5-9-13-22/h4-13,23-27H,3,14-19,34H2,1-2H3,(H,35,43)(H,36,38)(H,37,44)(H,41,42)(H,45,46)/t23-,24-,25+,26+,27+/m1/s1.
What are the key properties of (2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid?
(2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid has a molecular weight of 638.72 g/mol, XLogP of 1.02, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid is sourced from PubChem (CID 158547541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).